ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate

C13H18N2O5S — CID 106675035

IUPACethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CC(O)C(O)C2)sc(C(C)=O)c1N
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(19)9-10(14)11(6(2)16)21-12(9)15-4-7(17)8(18)5-15/h7-8,17-18H,3-5,14H2,1-2H3
InChIKeyXMUZNQIZTJNTCV-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.25
Rot. Bonds4

About ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate

ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate (PubChem CID 106675035) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
PubChem CID106675035
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CC(O)C(O)C2)sc(C(C)=O)c1N
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(19)9-10(14)11(6(2)16)21-12(9)15-4-7(17)8(18)5-15/h7-8,17-18H,3-5,14H2,1-2H3
InChIKeyXMUZNQIZTJNTCV-UHFFFAOYSA-N
XLogP0.25
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-acetyl-4-amino-2-(3-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103419474
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 106674970
ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 106674918
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418440
ethyl 4-amino-5-carbamoyl-2-(4-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418841
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 106675006
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide
CID 106675016
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate (CID 106675035) is ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate is CCOC(=O)c1c(N2CC(O)C(O)C2)sc(C(C)=O)c1N.
What is the InChIKey of ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
The InChIKey is XMUZNQIZTJNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-20-13(19)9-10(14)11(6(2)16)21-12(9)15-4-7(17)8(18)5-15/h7-8,17-18H,3-5,14H2,1-2H3.
What are the key properties of ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 106675035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).